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Molecule
3-Allylrhodanine
CAS: 1457-47-2 · C6H7NOS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1457-47-2
- Molecular Formula
- C6H7NOS2
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
1457-47-2
SMILES
C=CCN1C(=O)CSC1=S
InChI Key
GYGUTBCTEJBRAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
Names and Synonyms
- 3-Allylrhodanine Synonym
- 4-Thiazolidinone, 3-(2-propen-1-yl)-2-thioxo- Synonym
- Rhodanine, 3-allyl- Synonym
- 4-Thiazolidinone, 3-(2-propenyl)-2-thioxo- Synonym
- 3-(2-Propen-1-yl)-2-thioxo-4-thiazolidinone Synonym
- 3-Allyl-4-oxo-2-thioxothiazolidine Synonym
- 3-Allylrhodanine Synonym
- N-Allylrhodanine Synonym
- NSC 43395 Synonym
- 3-Allyl-2-thioxothiazolidin-4-one Synonym
- 3-Prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.262 g/mol | RDKit | |
| 173.248 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C(=S)SC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GYGUTBCTEJBRAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Allylrhodanine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 1.0327 | RDKit |
| Molar Refractivity | 46.966000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 172.996905844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 173.26 g/mol. Edit any field — others recompute live.
